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	hartrees
Energy at 0K	-211.757618
Energy at 298.15K	-211.769287
HF Energy	-211.145032
Nuclear repulsion energy	191.070090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3382	0.65
2	A'	3248	3000	63.74
3	A'	3215	2969	7.59
4	A'	3196	2952	43.64
5	A'	3083	2847	123.58
6	A'	1633	1509	0.68
7	A'	1607	1484	3.64
8	A'	1490	1377	2.37
9	A'	1409	1301	1.88
10	A'	1329	1228	1.04
11	A'	1306	1206	10.15
12	A'	1137	1050	0.50
13	A'	1062	981	5.40
14	A'	1006	929	8.42
15	A'	961	887	12.87
16	A'	943	871	60.76
17	A'	816	754	21.61
18	A'	611	564	44.98
19	A'	309	285	4.81
20	A"	3228	2982	3.73
21	A"	3209	2964	68.74
22	A"	3185	2942	17.44
23	A"	3077	2843	36.06
24	A"	1615	1492	2.12
25	A"	1584	1463	0.76
26	A"	1530	1413	8.37
27	A"	1414	1306	11.27
28	A"	1392	1286	18.63
29	A"	1325	1224	5.73
30	A"	1278	1180	0.44
31	A"	1210	1117	10.09
32	A"	1174	1085	0.41
33	A"	992	916	0.17
34	A"	922	851	2.31
35	A"	664	613	0.80
36	A"	64	59	0.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.533	-1.091	0.000
H2	0.416	-2.094	0.000
C3	-0.102	-0.467	1.153
C4	-0.102	-0.467	-1.153
C5	-0.102	1.018	0.773
C6	-0.102	1.018	-0.773
H7	-1.133	-0.814	1.304
H8	-1.133	-0.814	-1.304
H9	0.456	-0.674	2.064
H10	0.456	-0.674	-2.064
H11	0.793	1.504	1.154
H12	0.793	1.504	-1.154
H13	-0.960	1.541	1.192
H14	-0.960	1.541	-1.192

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0103	1.4569	1.4569	2.3344	2.3344	2.1340	2.1340	2.1072	2.1072	2.8513	2.8513	3.2519	3.2519
H2	1.0103		2.0608	2.0608	3.2487	3.2487	2.3956	2.3956	2.5059	2.5059	3.7972	3.7972	4.0654	4.0654
C3	1.4569	2.0608		2.3055	1.5326	2.4317	1.0985	2.6868	1.0886	3.2715	2.1643	3.1630	2.1831	3.2035
C4	1.4569	2.0608	2.3055		2.4317	1.5326	2.6868	1.0985	3.2715	1.0886	3.1630	2.1643	3.2035	2.1831
C5	2.3344	3.2487	1.5326	2.4317		1.5459	2.1687	2.9554	2.2003	3.3501	1.0877	2.1796	1.0882	2.2068
C6	2.3344	3.2487	2.4317	1.5326	1.5459		2.9554	2.1687	3.3501	2.2003	2.1796	1.0877	2.2068	1.0882
H7	2.1340	2.3956	1.0985	2.6868	2.1687	2.9554		2.6078	1.7673	3.7267	3.0180	3.8892	2.3640	3.4360
H8	2.1340	2.3956	2.6868	1.0985	2.9554	2.1687	2.6078		3.7267	1.7673	3.8892	3.0180	3.4360	2.3640
H9	2.1072	2.5059	1.0886	3.2715	2.2003	3.3501	1.7673	3.7267		4.1281	2.3840	3.9000	2.7693	4.1846
H10	2.1072	2.5059	3.2715	1.0886	3.3501	2.2003	3.7267	1.7673	4.1281		3.9000	2.3840	4.1846	2.7693
H11	2.8513	3.7972	2.1643	3.1630	1.0877	2.1796	3.0180	3.8892	2.3840	3.9000		2.3077	1.7543	2.9291
H12	2.8513	3.7972	3.1630	2.1643	2.1796	1.0877	3.8892	3.0180	3.9000	2.3840	2.3077		2.9291	1.7543
H13	3.2519	4.0654	2.1831	3.2035	1.0882	2.2068	2.3640	3.4360	2.7693	4.1846	1.7543	2.9291		2.3841
H14	3.2519	4.0654	3.2035	2.1831	2.2068	1.0882	3.4360	2.3640	4.1846	2.7693	2.9291	1.7543	2.3841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.650	N1	C3	H7	112.497
N1	C3	H9	110.921	N1	C4	C6	102.650
N1	C4	H8	112.497	N1	C4	H10	110.921
H2	N1	C3	112.023	H2	N1	C4	112.023
C3	N1	C4	104.606	C3	C5	C6	104.348
C3	C5	H11	110.219	C3	C5	H13	111.692
C4	C6	C5	104.348	C4	C6	H12	110.219
C4	C6	H14	111.692	C5	C3	H7	109.931
C5	C3	H9	113.068	C5	C6	H12	110.499
C5	C6	H14	112.650	C6	C4	H8	109.931
C6	C4	H10	113.068	C6	C5	H11	110.499
C6	C5	H13	112.650	H7	C3	H9	107.812
H8	C4	H10	107.812	H11	C5	H13	107.458
H12	C6	H14	107.458

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: CID/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)